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Compound Detail

CHEMBL4167918

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C/C=C1/C[N@+]2(C)C3Cc4c([nH]c5ccc(O)cc45)[C@@H]2C[C@H]1[C@@H]3CO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4167918
Phase Preclinical
Structure Type MOL
InChI Key DOTYYDUNWITJSJ-PPPUTFJFSA-O
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

325.4
MW (Da)
2.87
ALogP
2
HBA
3
HBD
56.2
PSA (Ų)
0.56
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H25N2O2+
MW 325.43
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 2.14

Literature References

PubMed DOI Target Context # Activities
29664292 10.1021/acs.jnatprod.7b00958 Unchecked 1
29664292 10.1021/acs.jnatprod.7b00958 HEK293 1
29664292 10.1021/acs.jnatprod.7b00958 Quinone oxidoreductase 1

Data from ChEMBL 36 via Core Engine